(Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one

C65H47N3O4 — CID 154588796

IUPAC(Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one
SMILES[2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5CCC(=O)/C=C(/C)O)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6nc(C([2H])([2H])[2H])ccc67)nc5)c4)cn3)cccc12
InChIInChI=1S/C65H47N3O4/c1-39-22-28-54-55-18-10-20-58(63(55)71-62(54)32-39)60-30-25-43(37-66-60)50-14-6-8-16-52(50)46-34-45(49-13-5-4-12-42(49)24-27-48(70)33-41(3)69)35-47(36-46)53-17-9-7-15-51(53)44-26-31-61(67-38-44)59-21-11-19-56-57-29-23-40(2)68-65(57)72-64(56)59/h4-23,25-26,28-38,69H,24,27H2,1-3H3/b41-33-/i1D3,2D3
InChIKeyPXXSIRGSZJTJPN-VBPRAUANSA-N
MW940.14 g/mol
LogP16.92
Rot. Bonds13

About (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one

(Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one (PubChem CID 154588796) has the molecular formula C65H47N3O4 and a molecular weight of 940.14 g/mol. Its IUPAC name is (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one.

Molecular Properties

Compound Name(Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one
PubChem CID154588796
Molecular FormulaC65H47N3O4
Molecular Weight940.14 g/mol
Exact Mass939.39
IUPAC Name(Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one
SMILES[2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5CCC(=O)/C=C(/C)O)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6nc(C([2H])([2H])[2H])ccc67)nc5)c4)cn3)cccc12
InChIInChI=1S/C65H47N3O4/c1-39-22-28-54-55-18-10-20-58(63(55)71-62(54)32-39)60-30-25-43(37-66-60)50-14-6-8-16-52(50)46-34-45(49-13-5-4-12-42(49)24-27-48(70)33-41(3)69)35-47(36-46)53-17-9-7-15-51(53)44-26-31-61(67-38-44)59-21-11-19-56-57-29-23-40(2)68-65(57)72-64(56)59/h4-23,25-26,28-38,69H,24,27H2,1-3H3/b41-33-/i1D3,2D3
InChIKeyPXXSIRGSZJTJPN-VBPRAUANSA-N
XLogP16.92
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.14
LogP ≤ 516.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one with MolForge

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Related Compounds

(Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one
CID 137456988
5-[2-[3-[2-[6-[5-[2-[3,5-bis[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 153448932
CID 142296819
CID 142296819
3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenol
CID 154588908
2-(7-phenyldibenzofuran-4-yl)-4-(trideuteriomethyl)pyridine
CID 166573759
2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779211
(Z)-1-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588816
8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 157270726
4-[dideuterio(phenyl)methyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 162710303
8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 118880752
(Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 169033750
8-[4-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 158754441

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one?
The IUPAC name of (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one (CID 154588796) is (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one.
What is the SMILES notation for (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one?
The canonical SMILES for (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one is [2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5CCC(=O)/C=C(/C)O)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6nc(C([2H])([2H])[2H])ccc67)nc5)c4)cn3)cccc12.
What is the InChIKey of (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one?
The InChIKey is PXXSIRGSZJTJPN-VBPRAUANSA-N. The full InChI is InChI=1S/C65H47N3O4/c1-39-22-28-54-55-18-10-20-58(63(55)71-62(54)32-39)60-30-25-43(37-66-60)50-14-6-8-16-52(50)46-34-45(49-13-5-4-12-42(49)24-27-48(70)33-41(3)69)35-47(36-46)53-17-9-7-15-51(53)44-26-31-61(67-38-44)59-21-11-19-56-57-29-23-40(2)68-65(57)72-64(56)59/h4-23,25-26,28-38,69H,24,27H2,1-3H3/b41-33-/i1D3,2D3.
What are the key properties of (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one?
(Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one has a molecular weight of 940.14 g/mol, XLogP of 16.92, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one is sourced from PubChem (CID 154588796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).